N-{3-[2-(dimethylcarbamoyl)ethyl]phenyl}thiomorpholine-4-carboxamide

• ChemBase编号: 431311
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: C(=O)(N1CCSCC1)Nc1cc(CCC(=O)N(C)C)ccc1
• Canonical SMILES: O=C(N(C)C)CCc1cccc(c1)NC(=O)N1CCSCC1
• InChI: InChI=1S/C16H23N3O2S/c1-18(2)15(20)7-6-13-4-3-5-14(12-13)17-16(21)19-8-10-22-11-9-19/h3-5,12H,6-11H2,1-2H3,(H,17,21)
• InChIKey: ZEUOLOANZKEHFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-(dimethylcarbamoyl)ethyl]phenyl}thiomorpholine-4-carboxamide
• IUPAC传统名: N-{3-[2-(dimethylcarbamoyl)ethyl]phenyl}thiomorpholine-4-carboxamide
• 别名: N-{3-[3-(dimethylamino)-3-oxopropyl]phenyl}thiomorpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.356958
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.408648
• LogD (pH = 7.4): 1.4086475
• Log P: 1.408648
• 摩尔折射率: 92.2754 cm^3
• 极化性: 34.619713 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.5
• LOG S: -1.97
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4